56593029
  -OEChem-05052404552D

 42 45  0     0  0  0  0  0  0999 V2000
    2.0000    2.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    1.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    2.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    5.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -4.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -5.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    4.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    5.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    5.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    5.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    4.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    5.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    0.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -0.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -2.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -2.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -3.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -5.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -5.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -6.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgAIAAAADAjBHgQ9gJMAAACqAzRnUACSBAQgkgAemCA4dJiIYKKAkRGEIABgjgKIyAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(4-phenylphenyl)triazol-2-yl]-pyrrolidin-1-yl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(4-phenylphenyl)-2-triazolyl]-(1-pyrrolidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(4-phenylphenyl)triazol-2-yl]-pyrrolidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-(4-phenylphenyl)triazol-2-yl]-pyrrolidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(4-phenylphenyl)-1,2,3-triazol-2-yl]-pyrrolidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-phenylphenyl)triazol-2-yl]-pyrrolidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O/c24-19(22-12-4-5-13-22)23-20-14-18(21-23)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
UKVJRODNCZDEBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
318.14806121

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.14806121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  15  8
12  16  8
14  17  8
14  18  8
15  17  8
16  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
3  4  8
3  5  8
4  11  8
5  13  8

$$$$